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Combined Quantum-Classical Simulation of Photoinduced Electronic Density Redistribution from Biopolymer Segments to Photochromic Probes
Russian Physics Journal ( IF 0.6 ) Pub Date : 2020-12-01 , DOI: 10.1007/s11182-020-02182-5
V. A. Pomogaev , P. N. Kluev , R. R. Ramazanov , A. I. Kononov

The mechanism of fluorescence quenching of the human serum albumin by transferring the energy of the photoinduced electronic excitation from the single tryptophan residue in the structure to the nitrospiropyran donor introduced into its environment is studied by the hybrid computer simulation, including the classical molecular dynamics and the semi-empirical photo-physical calculations for generating the statistical spectra of tryptophan emission and spectra of nitrospiropyran absorption. The probability of the electronic excitation redistribution between the donor and the acceptor is estimated, followed by the photochromic conversion of nitrospiropyran to the merocyanine form, which is readily identifiable due to a significant shift of the longwave absorption band and can be treated as a luminescence detector of the ongoing photoprocesses. The mechanisms of the energy transfer between nonequilibrium fragments in typical combinations of their complex are considered in detail. The general scheme and technical specifics of modeling the optical spectra are illustrated using a simple system of the anthracene molecule in argon. A discussion of several other advanced hybrid approaches of the classical methods in combination with the quantum-mechanical calculations, developed at different theoretical levels and applied in the current computational molecular spectroscopy, is presented.

中文翻译:

从生物聚合物片段到光致变色探针的光致电子密度重新分布的组合量子经典模拟

通过将光致电子激发能量从结构中的单个色氨酸残基转移到引入其环境中的硝基螺吡喃供体,人血清白蛋白的荧光猝灭机制,包括经典分子动力学和用于生成色氨酸发射的统计光谱和硝基螺吡喃吸收光谱的半经验光物理计算。估计供体和受体之间电子激发重新分布的概率,然后硝基螺吡喃光致变色转化为部花青形式,由于长波吸收带的显着偏移,这很容易识别,可以作为发光检测器处理正在进行的光处理。详细考虑了非平衡碎片在其复合物的典型组合中的能量转移机制。使用氩气中的蒽分子的简单系统说明了模拟光谱的一般方案和技术细节。讨论了经典方法与量子力学计算相结合的几种其他高级混合方法,这些方法在不同的理论水平上开发并应用于当前的计算分子光谱学中。
更新日期:2020-12-01
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